SCS-C000990
11-O-deacetylpinnaterpene C
Pathway: Terpenoids
Superclass: Diterpenoids
Glycoside
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Laurencia decumbens
(marine red alga)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia decumbens
South China Sea
DOI:
10.1002/hlca.200790181
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
480.3 Da
Threshold ≤ 500
ALogP
4.76
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32Br2O3
Molecular Weight:
480.2810 Da
SMILES:
CC1(C)C[C@@](O)(C[C@@H]2CC[C@]34C(O)O[C@](C)(CC[C@@H]3Br)[C@@H]24)CC[C@@H]1Br
InChIKey:
WDJJPAMUJVXVLI-AUNOIFQDSA-N
InChI:
InChI=1S/C20H32Br2O3/c1-17(2)11-19(24,8-6-13(17)21)10-12-4-9-20-14(22)5-7-18(3,15(12)20)25-16(20)23/h12-16,23-24H,4-11H2,1-3H3/t12-,13-,14-,15+,16?,18+,19-,20-/m0/s1
Calculated Properties
ALogP:
4.758 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000990
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.